Tight-binding model of Pt-based jacutingaites as combination of the honeycomb and kagome lattices

TL;DR

This paper develops a detailed tight-binding model for Pt-based jacutingaite monolayers, capturing their low-energy physics and topological properties, with implications for electronic applications.

Contribution

It introduces a refined tight-binding model that accurately describes the low-energy electronic structure and topological features of Pt-based jacutingaite monolayers, including spin-orbit effects.

Findings

The model accurately fits first-principles band structures near the Fermi level.

Edge states are highly sensitive to nanoribbon geometries.

The interplay between Pt and N orbitals forms distinct kagome and honeycomb lattices.

Abstract

We introduce a refined tight-binding (TB) model for Pt-based jacutingaite materials Pt$_{2}N$X$_{3}$, ($N$ = Zn, Cd, Hg; X = S, Se, Te), offering a detailed representation of the low-energy physics of its monolayers. This model incorporates all elements with significant spin-orbit coupling contributions, which are essential for understanding the topological energy gaps in these materials. Through comparison with first-principles calculations, we meticulously fitted the TB parameters, ensuring an accurate depiction of the energy bands near the Fermi level. Our model reveals the intricate interplay between the Pt $3e$ and $N$ metal orbitals, forming distinct kagome and honeycomb lattice structures. Applying this model, we explore the edge states of Pt-based jacutingaite monolayer nanoribbons, highlighting the sensitivity of the topological edge states dispersion bands to the nanostructures geometric configurations. These insights not only deepen our understanding of jacutingaite materials but also assist in tailoring their electronic properties for future applications.